[5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium

C21H20BrClN5O3+ — CID 88949952

About [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium

[5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium (PubChem CID 88949952) has the molecular formula C21H20BrClN5O3+ and a molecular weight of 505.78 g/mol. Its IUPAC name is [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium
• PubChem CID: 88949952
• Molecular Formula: C21H20BrClN5O3+
• Molecular Weight: 505.78 g/mol
• Exact Mass: 504.04
• IUPAC Name: [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncc([N+](C)=O)cc2Br)CC1
• InChI: InChI=1S/C21H20BrClN5O3/c1-13-18(19(25-31-13)15-5-3-4-6-17(15)23)21(29)28-9-7-27(8-10-28)20-16(22)11-14(12-24-20)26(2)30/h3-6,11-12H,7-10H2,1-2H3/q+1
• InChIKey: QIZNUHMRSWEAGS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 82.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.78
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium?

The IUPAC name of [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium (CID 88949952) is [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium.

What is the SMILES notation for [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium?

The canonical SMILES for [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncc([N+](C)=O)cc2Br)CC1.

What is the InChIKey of [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium?

The InChIKey is QIZNUHMRSWEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN5O3/c1-13-18(19(25-31-13)15-5-3-4-6-17(15)23)21(29)28-9-7-27(8-10-28)20-16(22)11-14(12-24-20)26(2)30/h3-6,11-12H,7-10H2,1-2H3/q+1.

What are the key properties of [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium?

[5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium has a molecular weight of 505.78 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium is sourced from PubChem (CID 88949952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).